Structural Complex
Chemical ID: PRD_000316
IUPAC Name: METHOXYSUCCINYL-ALA-ALA-PRO-VALINE BORONIC ACID
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C20 H35 B N4 O8
Molecular weight: 470.325
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 N-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)-2-methylpropyl]-L-prolinamide
OpenEye OEToolkits 1.7.6 [(1R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(4-methoxy-4-oxidanylidene-butanoyl)amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-2-methyl-propyl]boronic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(NC(B(O)O)C(C)C)C1N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)OC)C)C)CCC1
InChI InChI 1.03 InChI=1S/C20H35BN4O8/c1-11(2)17(21(31)32)24-19(29)14-7-6-10-25(14)20(30)13(4)23-18(28)12(3)22-15(26)8-9-16(27)33-5/h11-14,17,31-32H,6-10H2,1-5H3,(H,22,26)(H,23,28)(H,24,29)/t12-,13?,14?,17-/m0/s1
InChIKey InChI 1.03 YPHQJTAKLOESOF-VWLISTAJSA-N
SMILES_CANONICAL CACTVS 3.370 COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](B(O)O)C(C)C
SMILES CACTVS 3.370 COC(=O)CCC(=O)N[CH](C)C(=O)N[CH](C)C(=O)N1CCC[CH]1C(=O)N[CH](B(O)O)C(C)C
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 B([C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)OC)(O)O
SMILES OpenEye OEToolkits 1.7.6 B(C(C(C)C)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)OC)(O)O
Chemical Database Mapping
Database Reference ID
PubChem 10344639
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